N-(1-{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N,2-dimethylfuran-3-carboxamide

• ChemBase编号: 336928
• 分子式: C28H33FN2O3
• 平均质量: 464.5716232
• 单一同位素质量: 464.24752115
• SMILES: c1(C(=O)N(C(Cc2c(F)cccc2)C2CCN(C(=O)[C@@H]3[C@H]4C=C[C@@H](C3)C4)CC2)C)c(occ1)C
• Canonical SMILES: O=C([C@H]1C[C@H]2C[C@@H]1C=C2)N1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1F
• InChI: InChI=1S/C28H33FN2O3/c1-18-23(11-14-34-18)27(32)30(2)26(17-22-5-3-4-6-25(22)29)20-9-12-31(13-10-20)28(33)24-16-19-7-8-21(24)15-19/h3-8,11,14,19-21,24,26H,9-10,12-13,15-17H2,1-2H3/t19-,21+,24+,26?/m1/s1
• InChIKey: IJHLRQQPYVJLET-ZFCAKICKSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N,2-dimethylfuran-3-carboxamide
• IUPAC传统名: N-(1-{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N,2-dimethylfuran-3-carboxamide
• 别名: N-[1-{1-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-piperidinyl}-2-(2-fluorophenyl)ethyl]-N,2-dimethyl-3-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9582715
• LogD (pH = 7.4): 3.958274
• Log P: 3.958274
• 摩尔折射率: 131.4002 cm^3
• 极化性: 49.30176 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -5.06
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6